| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2413592
Max Phase: Preclinical
Molecular Formula: C15H16N2O4
Molecular Weight: 288.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc21
Standard InChI: InChI=1S/C15H16N2O4/c1-9(18)7-16-12-5-3-2-4-11(12)14(20)17-8-10(19)6-13(17)15(16)21/h2-5,10,13,19H,6-8H2,1H3/t10-,13+/m1/s1
Standard InChI Key: GYJRJDCAEXTXDD-MFKMUULPSA-N
Associated Targets(non-human)
Angiotensin-converting enzyme 2863 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 288.30 | Molecular Weight (Monoisotopic): 288.1110 | AlogP: 0.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.73 | CX Basic pKa: | CX LogP: -0.65 | CX LogD: -0.65 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -0.23 |
References
| 1. Addla D, Jallapally A, Kanwal A, Sridhar B, Banerjee SK, Kantevari S.. (2013) Design, synthesis and evaluation of novel 2-hydroxypyrrolobenzodiazepine-5,11-dione analogues as potent angiotensin converting enzyme (ACE) inhibitors., 21 (15): [PMID:23777825] [10.1016/j.bmc.2013.05.031] |
Source
Source(1):